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|
#! /bin/sh
#*******************************************************************************
# *
# Viewmol *
# *
# W R I T E C A R *
# *
# Copyright (c) Joerg-R. Hill, October 2003 *
# *
#*******************************************************************************
#
# $Id: writecar,v 1.4 2003/11/07 12:58:41 jrh Exp $
# $Log: writecar,v $
# Revision 1.4 2003/11/07 12:58:41 jrh
# Release 2.4
#
# Revision 1.3 2000/12/10 15:19:14 jrh
# Release 2.3
#
# Revision 1.2 1999/05/24 01:28:01 jrh
# Release 2.2.1
#
# Revision 1.1 1999/02/07 22:00:01 jrh
# Initial revision
#
#
case `uname -s` in
SunOS*) AWK=nawk
;;
IRIX*) AWK=nawk
;;
*) AWK=awk
;;
esac
export LANG="C"
cat | $AWK 'BEGIN {cell=0;
first=1;
}
/^\$/ {readcoord=0;
readgrad=0;
}
{if (readcoord == 1)
{
symbol=toupper($4) na;
printf("%-5s%15.9f%15.9f%15.9f XXX ND %-2s %-2s 0.000\n", symbol, $1*0.52917706, $2*0.52917706, $3*0.52917706, tolower($4), $4);
na++;
}
if (readgrad == 1 && NF == 4)
{
symbol=toupper($4) na;
printf("%-5s%15.9f%15.9f%15.9f XXX ND %-2s %-2s 0.000\n", symbol, $1*0.52917706, $2*0.52917706, $3*0.52917706, tolower($4), $4);
na++;
}
}
/^\$unitcell/ {a=$2*0.52917706;
b=$3*0.52917706;
c=$4*0.52917706;
alpha=$5;
beta=$6;
gamma=$7;
cell=1;
}
/^\$coord/ {if (format == "car")
{
readcoord=1;
if (cell == 1)
printf("!BIOSYM archive 3\nPBC=ON\n\n!DATE ");
else
printf("!BIOSYM archive 3\nPBC=OFF\n\n!DATE ");
system("date +\"%b %d %H:%M:%S %Y\"");
if (cell == 1)
printf("PBC%10.4f%10.4f%10.4f%10.4f%10.4f%10.4f\n", a, b, c, alpha, beta, gamma);
na=1;
}
}
/^\$grad/ {if (format == "arc")
{
readgrad=1;
if (cell == 1)
printf("!BIOSYM archive 3\nPBC=ON\n");
else
printf("!BIOSYM archive 3\nPBC=OFF\n");
}
}
/^ cycle/ {if (readgrad == 1)
{
na=1;
if (first == 1)
{
first=0;
}
else
{
printf("end\nend\n");
}
printf("%-64s%16.4f\n", " ", $7);
printf("!DATE ");
system("date +\"%b %d %H:%M:%S %Y\"");
}
}
/^ unitcell/ {printf("PBC%10.4f%10.4f%10.4f%10.4f%10.4f%10.4f (P1)\n", a, b, c, alpha, beta, gamma);}
END {printf("end\nend\n");
}' format="$1" > "$2"
|
